1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C16H20ClN7O — CID 71612544

IUPAC1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl
InChIInChI=1S/C16H20ClN7O/c1-3-14(25)24-6-4-5-12(24)8-18-15-13(17)9-19-16(22-15)21-11-7-20-23(2)10-11/h3,7,9-10,12H,1,4-6,8H2,2H3,(H2,18,19,21,22)/t12-/m0/s1
InChIKeyZOPYHDHDONFLRQ-LBPRGKRZSA-N
MW361.84 g/mol
LogP2.20
Rot. Bonds6

About 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 71612544) has the molecular formula C16H20ClN7O and a molecular weight of 361.84 g/mol. Its IUPAC name is 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID71612544
Molecular FormulaC16H20ClN7O
Molecular Weight361.84 g/mol
Exact Mass361.14
IUPAC Name1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl
InChIInChI=1S/C16H20ClN7O/c1-3-14(25)24-6-4-5-12(24)8-18-15-13(17)9-19-16(22-15)21-11-7-20-23(2)10-11/h3,7,9-10,12H,1,4-6,8H2,2H3,(H2,18,19,21,22)/t12-/m0/s1
InChIKeyZOPYHDHDONFLRQ-LBPRGKRZSA-N
XLogP2.20
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 71612544) is 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl.
What is the InChIKey of 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZOPYHDHDONFLRQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClN7O/c1-3-14(25)24-6-4-5-12(24)8-18-15-13(17)9-19-16(22-15)21-11-7-20-23(2)10-11/h3,7,9-10,12H,1,4-6,8H2,2H3,(H2,18,19,21,22)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 361.84 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71612544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).